4-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 438530
• 分子式: C13H21N5O4S
• 平均质量: 343.40194
• 单一同位素质量: 343.13142518
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCCS(=O)(=O)N)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C13H21N5O4S/c1-17(2)13-15-10-8-18(6-5-9(10)12(20)16-13)11(19)4-3-7-23(14,21)22/h3-8H2,1-2H3,(H2,14,21,22)(H,15,16,20)
• InChIKey: WNNIXUTVNIQYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.005366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4122903
• LogD (pH = 7.4): -2.398883
• Log P: -2.3891134
• 摩尔折射率: 85.2901 cm^3
• 极化性: 32.7328 Å^3
• 极化表面积: 125.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.83
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 5